methyl (2S)-2-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamido)-3-methylbutanoate

• ChemBase编号: 362729
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)N[C@H](C(=O)OC)C(C)C
• InChI: InChI=1S/C20H27N3O5/c1-13(2)19(20(25)27-4)21-16(24)10-12-18-23-22-17(28-18)11-7-14-5-8-15(26-3)9-6-14/h5-6,8-9,13,19H,7,10-12H2,1-4H3,(H,21,24)/t19-/m0/s1
• InChIKey: FXQWXXHGXMYBHN-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamido)-3-methylbutanoate
• IUPAC传统名: methyl (2S)-2-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamido)-3-methylbutanoate
• 别名: methyl N-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-L-valinate

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.796247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.643785
• LogD (pH = 7.4): 1.6437697
• Log P: 1.6437852
• 摩尔折射率: 103.6065 cm^3
• 极化性: 39.685265 Å^3
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 11

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.97
• LOG S: -4.57
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 8